PMID- 38193806
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20240125
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 128
IP  - 3
DP  - 2024 Jan 25
TI  - Molecular Simulation Studies on the Vapor-Liquid Equilibrium of CO(2) + 
      3,3,3-Trifluoropropene (R1243zf) Binary Mixtures.
PG  - 812-823
LID - 10.1021/acs.jpcb.3c04515 [doi]
AB  - As fourth-generation refrigerants with great development prospects, 
      hydrofluoroolefins (HFOs) can be mixed with other refrigerants, such as carbon 
      dioxide (CO(2)), to form refrigerant mixtures with low global warming potential 
      (GWP) and zero ozone depleting potential (ODP) while retaining the advantages of 
      each component. Refrigerants can work together to achieve complementary benefits. 
      Combinations of CO(2) and HFOs can strengthen the thermodynamic properties of 
      CO(2) while inhibiting the flammability of HFOs. At present, relatively few 
      studies have been conducted on the CO(2) + 3,3,3-trifluoropropene (R1243zf) 
      mixture. Besides experimental approaches, molecular simulation has grown in 
      importance as a way to determine thermodynamic and transport properties in recent 
      years. In this study, the Gibbs Ensemble Monte Carlo (GEMC) method was used to 
      simulate the vapor-liquid equilibrium (VLE) properties of the CO(2) + R1243zf 
      binary mixture in the temperature range of 273.15 to 313.15 K, in which the 
      three-site rigid TraPPE force field and a fully flexible transferable all-atom 
      force field were selected to describe CO(2) and R1243zf, respectively. By 
      comparing the GEMC simulation results with the experimental data, it was found 
      that the average deviation of pressure is 2.33%, the average deviation of liquid 
      phase molar fraction Deltax is 0.0099, and the mean deviation of gaseous phase molar 
      fraction Deltay is 0.0204. The simulation results accord well with the experimental 
      data and the fitting data of the correlation model in the literature, indicating 
      that the molecular models used for CO(2) and R1243zf can reliably predict the VLE 
      properties. Finally, the critical parameters of the mixture at a temperature of 
      313.15 K were predicted, and the radial distribution functions (RDFs) of pure 
      R1243zf and the mixture at 273.15 K and 3.5 MPa were calculated and analyzed by 
      molecular dynamics (MD) simulation.
FAU - Zhao, Jingxin
AU  - Zhao J
AD  - Department of Thermal Science and Energy Engineering, University of Science and 
      Technology of China, Hefei 230027, China.
FAU - Hu, Peng
AU  - Hu P
AUID- ORCID: 0000-0003-0173-3647
AD  - Department of Thermal Science and Energy Engineering, University of Science and 
      Technology of China, Hefei 230027, China.
FAU - Zhang, Nan
AU  - Zhang N
AUID- ORCID: 0000-0003-0041-5233
AD  - The 38th Research Institute of China Electronics Technology Group Corporation, 
      Hefei 230088, China.
AD  - School of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, 
      China.
LA  - eng
PT  - Journal Article
DEP - 20240109
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
SB  - IM
EDAT- 2024/01/09 13:42
MHDA- 2024/01/09 13:43
CRDT- 2024/01/09 09:43
PHST- 2024/01/09 13:43 [medline]
PHST- 2024/01/09 13:42 [pubmed]
PHST- 2024/01/09 09:43 [entrez]
AID - 10.1021/acs.jpcb.3c04515 [doi]
PST - ppublish
SO  - J Phys Chem B. 2024 Jan 25;128(3):812-823. doi: 10.1021/acs.jpcb.3c04515. Epub 
      2024 Jan 9.